[(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

C16H23NO6S — CID 137345027

IUPAC[(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3COCC[C@]3(CO)C2)cc1OC
InChIInChI=1S/C16H23NO6S/c1-21-14-4-3-13(7-15(14)22-2)24(19,20)17-8-12-9-23-6-5-16(12,10-17)11-18/h3-4,7,12,18H,5-6,8-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyFWNWONWYYVBBAI-MLGOLLRUSA-N
MW357.43 g/mol
LogP0.72
Rot. Bonds5

About [(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

[(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (PubChem CID 137345027) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is [(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
PubChem CID137345027
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name[(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3COCC[C@]3(CO)C2)cc1OC
InChIInChI=1S/C16H23NO6S/c1-21-14-4-3-13(7-15(14)22-2)24(19,20)17-8-12-9-23-6-5-16(12,10-17)11-18/h3-4,7,12,18H,5-6,8-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyFWNWONWYYVBBAI-MLGOLLRUSA-N
XLogP0.72
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol with MolForge

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Related Compounds

1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 137337224
(3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97476930
6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione
CID 163318598
(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
(3aR,6aS)-5-(5-chloro-2-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 162636213
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid
CID 154811374
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
[(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137343266
[5-(5-chloro-2-methoxyphenyl)sulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 137336736
4-[6-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]morpholine
CID 50806875

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (CID 137345027) is [(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is COc1ccc(S(=O)(=O)N2C[C@@H]3COCC[C@]3(CO)C2)cc1OC.
What is the InChIKey of [(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The InChIKey is FWNWONWYYVBBAI-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-21-14-4-3-13(7-15(14)22-2)24(19,20)17-8-12-9-23-6-5-16(12,10-17)11-18/h3-4,7,12,18H,5-6,8-11H2,1-2H3/t12-,16-/m1/s1.
What are the key properties of [(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
[(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol has a molecular weight of 357.43 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is sourced from PubChem (CID 137345027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).